3,4-Dihydroxybutanoic acid gamma-lactone

HCID 95652CAS 5469-16-9

基本情報

標準SMILES: O=C1CC(O)CO1
InChIKey: FUDDLSHBRSNCBV-UHFFFAOYSA-N
分子式: C4H6O3
平均分子量: 102.09 g/mol
単同位体質量: 102.03169405

名称と識別子

優先名称: 3,4-Dihydroxybutanoic acid gamma-lactone
IUPAC: 4-hydroxyoxolan-2-one
英語名: (+/-)-3-hydroxy-gamma-butyrolactone
分子式: C4H6O3
分子量: 102.09

名称と別名

5469-16-93,4-Dihydroxybutyric acid gamma-lactone3,4-Dihydroxybutanoic acid gamma-lactone0M94O5FN60RefChem:5025364-HYDROXYDIHYDROFURAN-2(3H)-ONE4-hydroxyoxolan-2-one2(3H)-Furanone, dihydro-4-hydroxy-4-HYDROXYDIHYDROFURAN-2-ONE3-hydroxybutyrolactone(+/-)-beta-Hydroxy-gamma-butyrolactone4-hydroxytetrahydrofuran-2-one

名称をさらに表示

3-HYDROXY--BUTYROLACTONE(n)-3-hydroxy-UNII:0M94O5FN603-hydroxy-r-butylactonebeta-Hydroxybutyrolactone3-Hydroxy-γ-butyrolactone

4-Hydroxydihydro-2(3H)-furanoneDIHYDRO-4-HYDROXY-2(3H)-FURANONE(+/-)-3-HYDROXY-GAMMA-BUTYROLACTONEMFCD000900144-hydroxy-dihydrofuran-2(3H)-oneNSC-26907UNII-0M94O5FN60NSC26907

データベース識別子

CAS: 5469-16-9
PubChem CID: 95652
DTXSID: DTXSID00872986
UNII: 0M94O5FN60
EC Number: 621-521-5
Nikkaji: J363.498A

物性

構造計算による物性

XLogP: -0.8
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 88

実験および物理化学的性質

Kovats Retention Index · 2 件

1185.1；1153

2457；2457

物理化学的性質

融点: 68 ℃ · 68℃
沸点: 98 · 98-100°C 0,3mm
比重(密度): 1 · 1,241 g/cm3
屈折率: 1.464 · 1.4640
闪点: 110 °C · >110°C
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 12.87 · 12.87±0.20(Predicted)
水溶解度: 水に完全に混和します。
BRN: 107670 · 107670
CAS データベース: 5469 · 5469-16-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.